基本情報
- CAS
13678-59-6- 標準SMILES
CSc1ccc(C)o1- InChIKey
RESBOJMQOGJOMW-UHFFFAOYSA-N- 分子式
- C6H8OS
- 平均分子量
- 128.19 g/mol
- 単同位体質量
- 128.02958605
概要
2-methyl-5-(methylthio)furan is a member of the class of furans that is furan substituted by methyl and methylsulfanyl groups at positions 2 and 5, respectively. It is a metabolite found in coffee and human urine. It has a role as a flavouring agent, a plant metabolite and a human urinary metabolite. It is a member of furans and a methyl sulfide.
名称と識別子
- 優先名称
- 2-Methyl-5-(methylthio)furan
- IUPAC
- 2-methyl-5-methylsulfanylfuran
- 現地名
- 5-メチル-2-(メチルチオ)フラン
- 英語名
- 5-Methyl-2-(methylthio)furan
- 分子式
- C6H8OS
- 分子量
- 128.19
名称と別名
2-Methyl-5-(methylthio)furanFuran, 2-methyl-5-(methylthio)-2-Methyl-5-(methylsulfanyl)furan2-methyl 5-(methyl thio) furanFEMA No. 3366UNII-41Z7B950JJ41Z7B950JJEINECS 237-170-22-methyl-5-(methylthio)-furanDTXSID9065578CHEBI:89286FEMA 3366
名称をさらに表示
5-メチル-2-(メチルチオ)フランメチル(5-メチル-2-フラニル)スルフィド2-メチル-5-(メチルチオ)フラン2-Methyl-5-(methylthio)5-Methyl-2-methylthiofurane2-methyl-5-(methylthio)-furaMETHYL 5-METHYLFURYL SULFIDE
2-Methyl-5-(methylmercapto)furan2-Methyl-5-(methylthio)furan, 9CIRefChem:88172DTXCID3034379InChI=1/C6H8OS/c1-5-3-4-6(7-5)8-2/h3-4H,1-2HRESBOJMQOGJOMW-UHFFFAOYSA-N13678-59-65-Methyl-2-(methylthio)furan
データベース識別子
- CAS
13678-59-6- PubChem CID
- 61657
- DTXSID
DTXSID9065578- ChEBI
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 38.4 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 74.9
実験および物理化学的性質
FragrancesFragrance Ingredient (2-Methyl-5-(methylthio)furan) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.055-1.059/ (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in corn oil
Miscible at room temperature (in ethanol)
Boiling Point
66.00 to 67.00 °C. @ 23.00 mm Hg
80 °C (45-50 mm Hg); 66-67 °C (23 mm Hg)
Refractive Index1.514-1.520
Physical DescriptionPale yellow to yellow; strong sulfuraceous, burnt odour, coffee, alliaceous taste
物理化学的性質
- 沸点
- 79 · 79-81°C 50mm
- 比重(密度)
- 1.063 · 1.063
- FEMA
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H226 (99.2%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 123 reports by companies from 4 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Furan, 2-methyl-5-(methylthio)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Furan, 2-methyl-5-(methylthio)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (99.2%)
安全データ
- tsca
- TSCA listed
- ridadr
- 3271
- hs_code
- 2932190090
- risk_code
- 10-22
- hazard_code
- Xn
- safety_code
- 16
- hazard_class
- 3
- packing_group
- III
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationFuran, 2-methyl-5-(methylthio)-: ACTIVE
応用分野
説明2-Methyl-5-(methylthio)furan has a very strong sulfurated odor. May be prepared from 2-methylfuran with CH3SCl; from 2-methylfuran with an organolithium compound.
天然物の起源Reported found as a constituent of coffee
調製方法
製造方法From 2-methylfuran with CH3SCl; from 2-methylfuran with an organolithium compound.
上流・下流製品情報
下流製品
サプライヤー34 社
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…